ethyl 2-[[2-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]acetyl]amino]benzoate

C20H24ClN3O3S — CID 9262168

IUPACethyl 2-[[2-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)CN1CCN(Cc2ccc(Cl)s2)CC1
InChIInChI=1S/C20H24ClN3O3S/c1-2-27-20(26)16-5-3-4-6-17(16)22-19(25)14-24-11-9-23(10-12-24)13-15-7-8-18(21)28-15/h3-8H,2,9-14H2,1H3,(H,22,25)
InChIKeyLYHOGUOQUBLUAA-UHFFFAOYSA-N
MW421.95 g/mol
LogP3.33
Rot. Bonds7

About ethyl 2-[[2-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]acetyl]amino]benzoate

ethyl 2-[[2-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]acetyl]amino]benzoate (PubChem CID 9262168) has the molecular formula C20H24ClN3O3S and a molecular weight of 421.95 g/mol. Its IUPAC name is ethyl 2-[[2-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]acetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 2-[[2-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]acetyl]amino]benzoate
PubChem CID9262168
Molecular FormulaC20H24ClN3O3S
Molecular Weight421.95 g/mol
Exact Mass421.12
IUPAC Nameethyl 2-[[2-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)CN1CCN(Cc2ccc(Cl)s2)CC1
InChIInChI=1S/C20H24ClN3O3S/c1-2-27-20(26)16-5-3-4-6-17(16)22-19(25)14-24-11-9-23(10-12-24)13-15-7-8-18(21)28-15/h3-8H,2,9-14H2,1H3,(H,22,25)
InChIKeyLYHOGUOQUBLUAA-UHFFFAOYSA-N
XLogP3.33
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.95
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 2-[[2-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]acetyl]amino]benzoate with MolForge

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Related Compounds

2-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-N-(2-methylphenyl)acetamide
CID 9262048
ethyl 2-[[2-(4-ethylpiperazin-1-yl)acetyl]amino]benzoate
CID 108995538
ethyl 2-[[2-[4-(3-chlorophenyl)piperazin-1-yl]acetyl]amino]benzoate
CID 8530322
ethyl 2-[[2-[4-[(5-chlorothiophen-2-yl)methyl]piperazine-1,4-diium-1-yl]acetyl]amino]benzoate
CID 9262167
N-(2-chloro-3-pyridinyl)-2-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]acetamide
CID 8710481
ethyl 4-[(5-chlorothiophen-2-yl)methyl]piperazine-1-carboxylate
CID 11748243
2-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-N-methylacetamide
CID 30962910
ethyl 2-[[2-[4-(2-ethoxyphenyl)piperazin-1-yl]acetyl]amino]benzoate
CID 8703709
ethyl 2-(propanoylamino)benzoate
CID 4190428
N-butan-2-yl-2-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]acetamide
CID 47007098
2-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-N-(3-fluoro-4-methylphenyl)acetamide
CID 9262222
3-[[2-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]acetyl]amino]-N-ethylbenzamide
CID 8617691

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]acetyl]amino]benzoate?
The IUPAC name of ethyl 2-[[2-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]acetyl]amino]benzoate (CID 9262168) is ethyl 2-[[2-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]acetyl]amino]benzoate.
What is the SMILES notation for ethyl 2-[[2-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]acetyl]amino]benzoate?
The canonical SMILES for ethyl 2-[[2-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]acetyl]amino]benzoate is CCOC(=O)c1ccccc1NC(=O)CN1CCN(Cc2ccc(Cl)s2)CC1.
What is the InChIKey of ethyl 2-[[2-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]acetyl]amino]benzoate?
The InChIKey is LYHOGUOQUBLUAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24ClN3O3S/c1-2-27-20(26)16-5-3-4-6-17(16)22-19(25)14-24-11-9-23(10-12-24)13-15-7-8-18(21)28-15/h3-8H,2,9-14H2,1H3,(H,22,25).
What are the key properties of ethyl 2-[[2-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]acetyl]amino]benzoate?
ethyl 2-[[2-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]acetyl]amino]benzoate has a molecular weight of 421.95 g/mol, XLogP of 3.33, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]acetyl]amino]benzoate is sourced from PubChem (CID 9262168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).